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EUA : Summary
Code ![](/pdbe/static/images/help.png)
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EUA
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C42 H50 N8 O6 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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794.961 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2 |
SMILES
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CACTVS |
3.385 |
NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
Canonical SMILES
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CACTVS |
3.385 |
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C42H50N8O6S/c43-28-32-6-8-33(9-7-32)29-44-41(53)37-26-30-10-14-34(15-11-30)45-39(51)18-20-49-22-24-50(25-23-49)21-19-40(52)46-35-16-12-31(13-17-35)27-38(42(54)47-37)48-57(55,56)36-4-2-1-3-5-36/h1-17,37-38,48H,18-29,43H2,(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t37-,38+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AFXLLOQEGPNGRX-QPPIDDCLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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107 (57 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2021-12-13
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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